5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C15H27N5O6S — CID 18237484

IUPAC5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H27N5O6S/c1-8(16)13(23)20-9(5-6-27-2)14(24)18-7-12(22)19-10(15(25)26)3-4-11(17)21/h8-10H,3-7,16H2,1-2H3,(H2,17,21)(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyHOFAPXUQZMOUCZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP-2.48
Rot. Bonds13

About 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 18237484) has the molecular formula C15H27N5O6S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
PubChem CID18237484
Molecular FormulaC15H27N5O6S
Molecular Weight405.48 g/mol
Exact Mass405.17
IUPAC Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H27N5O6S/c1-8(16)13(23)20-9(5-6-27-2)14(24)18-7-12(22)19-10(15(25)26)3-4-11(17)21/h8-10H,3-7,16H2,1-2H3,(H2,17,21)(H,18,24)(H,19,22)(H,20,23)(H,25,26)
InChIKeyHOFAPXUQZMOUCZ-UHFFFAOYSA-N
XLogP-2.48
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19998465
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2-aminopropanoylamino)-4-oxobutanoic acid
CID 18233906
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18311985
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18233519
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18235126

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 18237484) is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(C)N)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is HOFAPXUQZMOUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6S/c1-8(16)13(23)20-9(5-6-27-2)14(24)18-7-12(22)19-10(15(25)26)3-4-11(17)21/h8-10H,3-7,16H2,1-2H3,(H2,17,21)(H,18,24)(H,19,22)(H,20,23)(H,25,26).
What are the key properties of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 405.48 g/mol, XLogP of -2.48, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18237484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).